metolachlor_CONF131_octanol

Title:	metolachlor_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367394
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metolachlor_CONF131_octanol
Cl	1.935907	2.904785	2.132199
O	-2.313245	-1.459918	-1.241154
O	-0.608585	2.763025	0.797170
N	-0.506079	0.683210	-0.082292
C	-1.873912	0.822919	-0.633986
C	0.314472	-0.438025	-0.417916
C	0.303783	-1.579503	0.394525
C	-2.152457	-0.163836	-1.753707
C	1.109280	-0.373085	-1.569489
C	-2.949883	0.748639	0.443930
C	-0.505063	-1.664438	1.661913
C	0.007960	1.732491	0.601337
C	1.078056	-2.669647	0.011086
C	1.877404	-1.483107	-1.912302
C	1.184884	0.846131	-2.443002
C	1.855982	-2.626877	-1.134822
C	0.330869	-2.020585	2.887358
C	1.429508	1.537224	1.116061
C	-2.250440	-2.456325	-2.226311
H	-1.926662	1.811092	-1.100180
H	-3.068471	0.170742	-2.261151
H	-1.356945	-0.130097	-2.508881
H	-3.924798	0.947576	-0.005251
H	-2.793720	1.494164	1.221028
H	-2.997957	-0.229359	0.919008
H	-1.014736	-0.721177	1.848218
H	-1.292254	-2.412637	1.532101
H	1.071835	-3.568203	0.616165
H	2.494561	-1.444825	-2.802403
H	0.975708	0.590621	-3.482824
H	0.493964	1.634958	-2.154742
H	2.190634	1.271010	-2.421274
H	2.449691	-3.486618	-1.418870
H	-0.292581	-2.026061	3.782362
H	1.130706	-1.295530	3.047048
H	0.788428	-3.006758	2.804900
H	1.514468	0.629716	1.712170
H	2.136653	1.460580	0.290401
H	-2.348143	-3.423412	-1.732882
H	-1.296942	-2.441374	-2.768535
H	-3.057721	-2.365314	-2.964004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.777414
O2	C8	1.402994
O2	C19	1.402607
O3	C12	1.216749
N4	C12	1.353726
N4	C5	1.481503
N4	C6	1.429376
C5	C8	1.518238
C5	H20	1.093895
C5	C10	1.524839
C6	C9	1.400735
C6	C7	1.401123
C7	C13	1.391021
C7	C11	1.505894
C8	H21	1.099329
C8	H22	1.097390
C9	C15	1.501742
C9	C14	1.392725
C10	H24	1.088152
C10	H23	1.091695
C10	H25	1.088343
C11	H26	1.088218
C11	H27	1.093765
C11	C17	1.525562
C12	C18	1.524424
C13	C16	1.385678
C13	H28	1.083311
C14	H29	1.083803
C14	C16	1.383164
C15	H32	1.092029
C15	H31	1.087526
C15	H30	1.090995
C16	H33	1.082741
C17	H36	1.090274
C17	H35	1.091304
C17	H34	1.090758
C18	H37	1.089098
C18	H38	1.089790
C19	H40	1.096991
C19	H41	1.097350
C19	H39	1.090080

Solvation input


CPCM Dielectric	-0.02769420Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1250.35486595	Eh
Nuclear Repulsion	1725.60356893	Eh
Electronic Energy	-2975.95843488	Eh
One Electron Energy	-5138.79682131	Eh
Two Electron Energy	2162.83838643	Eh
Potential Energy	-2496.38199530	Eh
Kinetic Energy	1246.02712935	Eh
Virial Ratio	2.00347323
Dispersion correction	-0.025231267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25965	12.43194	0.17229
y	-19.33715	16.91858	-2.41857
z	-10.20868	8.30603	-1.90265
μ [Debye]			7.83402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1250.35486595	Eh
Final Single Point Energy	-1250.38009721
CPCM Dielectric	-0.0276942	Eh
Nuclear Repulsion	1725.60356893	Eh
Dispersion correction	-0.025231267	Eh

Report data

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